CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15550 (4961)

Formula C₂₀H₃₂O₅

MW 352.47

InChIKey CUJMXIQZWPZMNQ-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 3.6833

PSA 91.67

MR 98.9996

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.95345

PM7_Total_Energy_ev -4366.74282

PM7_Electronic_Energy_ev -35567.20889

PM7_Dipole_Debye 5.77009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.948

PM7_LUMO_Energy_ev 0.427

PM7_COSMO_Area_square_ang 398.04

PM7_COSMO_Volue_cubic_ang 468.46

PM7_Electron_Affinity_ev -0.427

PM7_Ionization_Energy_ev 9.948

PM7_Energy_Gap_ev 10.375

PM7_Global_Hardness_ev 5.1875

PM7_Global_Softness_ev 0.1927710843373494

PM7_Chemical_Potential_ev -4.7605

PM7_Electronigativity_ev 4.7605

PM7_Back_Donation_Energy_ev -1.296875

PM7_Electrophilicity_ev 2.184323879518072

OPENEYE_Name (~{Z})-7-[(1~{R},2~{R},3~{R})-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid

SMILES C1(=O)CC(C(C1CC=CCCCC(=O)O)CCC(=O)CCCCC)O

Canonical_SMILES CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=CCCCC(=O)O

InChI 1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1

AuxInfo 1/1/N:10,17,20,3,12,19,2,18,14,11,15,13,16,6,4,7,8,1,9,5,22,21,25,23,24/E:(24,25)/F:10,17,20,3,12,19,2,18,14,11,15,13,16,6,4,7,8,1,9,5,22,21,25,24,23/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;s1;s1;s7;s6s8;;s2s7;s3;s4;s4;s5;s8s13;s10;s12s15;s14;s17s19;d1;d4;d5;s5;s9;s2;s3;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/rC:;2.8221,-.1708,0;2.925,-1.1655,0;-3.016,4.324,0;6.5765,-2.7984,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-7.9044,3.2738,0;1.9092,.2375,0;3.8379,-1.5737,0;-2.3452,3.5823,0;-3.9937,4.1139,0;5.6636,-2.3902,0;-1.6745,2.8406,0;-6.9267,3.4839,0;4.7507,-1.9819,0;-4.9713,3.9039,0;-5.949,3.6939,0;.5869,-.8097,0;-2.709,5.2757,0;6.6794,-3.7931,0;7.3865,-2.212,0;-2.9071,.2411,0;3.2271,.1225,0;2.52,-1.4587,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-8.0094,3.7627,0;-7.7994,2.785,0;-8.3933,3.1688,0;1.7051,-.219,0;2.1134,.6939,0;4.042,-1.1173,0;3.6337,-2.0301,0;-1.9744,3.9176,0;-2.7161,3.2469,0;-4.0987,4.6028,0;-3.8886,3.6251,0;5.4595,-2.8466,0;5.8677,-1.9337,0;-2.0453,2.5052,0;-1.3036,3.1759,0;-6.8217,2.995,0;-7.0318,3.9727,0;4.9549,-1.5255,0;4.5466,-2.4384,0;-5.0764,4.3928,0;-4.8663,3.4151,0;-5.844,3.205,0;-6.0541,4.1827,0;7.8429,-2.4161,0;-3.3114,.5353,0;

Duplicates ChEBI15550

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15550.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15550.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15550.sdf

Formula	C₂₀H₃₂O₅
MW	352.47
InChIKey	CUJMXIQZWPZMNQ-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	3.6833
PSA	91.67
MR	98.9996
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.95345
PM7_Total_Energy_ev	-4366.74282
PM7_Electronic_Energy_ev	-35567.20889
PM7_Dipole_Debye	5.77009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.948
PM7_LUMO_Energy_ev	0.427
PM7_COSMO_Area_square_ang	398.04
PM7_COSMO_Volue_cubic_ang	468.46
PM7_Electron_Affinity_ev	-0.427
PM7_Ionization_Energy_ev	9.948
PM7_Energy_Gap_ev	10.375
PM7_Global_Hardness_ev	5.1875
PM7_Global_Softness_ev	0.1927710843373494
PM7_Chemical_Potential_ev	-4.7605
PM7_Electronigativity_ev	4.7605
PM7_Back_Donation_Energy_ev	-1.296875
PM7_Electrophilicity_ev	2.184323879518072
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},3~{R})-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
SMILES	C1(=O)CC(C(C1CC=CCCCC(=O)O)CCC(=O)CCCCC)O
Canonical_SMILES	CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=CCCCC(=O)O
InChI	1/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1
AuxInfo	1/1/N:10,17,20,3,12,19,2,18,14,11,15,13,16,6,4,7,8,1,9,5,22,21,25,23,24/E:(24,25)/F:10,17,20,3,12,19,2,18,14,11,15,13,16,6,4,7,8,1,9,5,22,21,25,24,23/rA:57cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;;s1;s1;s7;s6s8;;s2s7;s3;s4;s4;s5;s8s13;s10;s12s15;s14;s17s19;d1;d4;d5;s5;s9;s2;s3;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;/rC:;2.8221,-.1708,0;2.925,-1.1655,0;-3.016,4.324,0;6.5765,-2.7984,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-7.9044,3.2738,0;1.9092,.2375,0;3.8379,-1.5737,0;-2.3452,3.5823,0;-3.9937,4.1139,0;5.6636,-2.3902,0;-1.6745,2.8406,0;-6.9267,3.4839,0;4.7507,-1.9819,0;-4.9713,3.9039,0;-5.949,3.6939,0;.5869,-.8097,0;-2.709,5.2757,0;6.6794,-3.7931,0;7.3865,-2.212,0;-2.9071,.2411,0;3.2271,.1225,0;2.52,-1.4587,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-8.0094,3.7627,0;-7.7994,2.785,0;-8.3933,3.1688,0;1.7051,-.219,0;2.1134,.6939,0;4.042,-1.1173,0;3.6337,-2.0301,0;-1.9744,3.9176,0;-2.7161,3.2469,0;-4.0987,4.6028,0;-3.8886,3.6251,0;5.4595,-2.8466,0;5.8677,-1.9337,0;-2.0453,2.5052,0;-1.3036,3.1759,0;-6.8217,2.995,0;-7.0318,3.9727,0;4.9549,-1.5255,0;4.5466,-2.4384,0;-5.0764,4.3928,0;-4.8663,3.4151,0;-5.844,3.205,0;-6.0541,4.1827,0;7.8429,-2.4161,0;-3.3114,.5353,0;
Duplicates	ChEBI15550
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15550.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15550.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15550.sdf